7632
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.5352   -0.0707   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    0.0056   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    0.0189   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    0.0212    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.2418    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.2626    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.0106    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.2022    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    1.2137    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -1.2122   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    1.2036   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.0094   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.8930   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.8461   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -0.8498    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    0.9008    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.2031    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -2.1490    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -1.3594    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.2790    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    2.1648    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.3323    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    0.7228   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -2.1443    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    2.1633    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -2.1566   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.1402   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.0172   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7632

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
2 0.28
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001DD000000003

>  <PUBCHEM_MMFF94_ENERGY>
29.7711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334011717749947756
11471102 20 18409164403092596700
12932764 1 17418091044237811625
13296908 3 18335424577406802563
13705890 14 18408606976519917506
14144814 61 18413671300827524241
14325111 11 18409732875978289312
15442244 35 18052543170889962872
18186145 218 18113902636900962946
190213 19 18341892999949320152
19422 9 18272936015896004959
1986462 14 18113340820966750171
20201158 50 18335139773920199210
20279233 1 17603861204578052987
20281407 28 15698002920351649498
20645477 70 18411978022861824655
20711983 171 17988646259580551973
21730867 7 18260265257003903870
22485316 2 16630524016435892302
23402539 116 16877935058114363598
23402655 69 18411982425303308828
3248919 1 18410283714319127835
74978 22 16558460976442697633
8030462 33 18201711860478111225
93112 12 18410011043925166487

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.36
1.38
0.89
1.54
0.01
0.12
0.04
0.92
-0.3
-0.16
0.62
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.09

>  <PUBCHEM_SHAPE_VOLUME>
142.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
